center for nanophase materials sciences

1

presentation at the

BESAC Meeting

Gaithersburg, MDAugust 2, 2001

Center forCenter forNanophase Nanophase MaterialsMaterials Sciences Sciences

D. H. LowndesOak Ridge National Laboratory

A plan to establish, with the university community, a A plan to establish, with the university community, a highly collaborative, multidisciplinary Nanoscale Sciencehighly collaborative, multidisciplinary Nanoscale Science

Research Center at Oak Ridge National LaboratoryResearch Center at Oak Ridge National Laboratory

CNMSORNL’sSNS

Campus

JINS

SNSCLO

2BESAC Feb 27, 2001

Challenges in Nanoscale Science

The CNMS Concept: Creating Scientific Synergiesto Produce a Nonlinear Advance in Knowledge

Governance, Advisory Committee, Staffing Nanoscience and Neutron Scattering; Synthesis, The Enabler of Science

Science Enabled: Soft Materials, Complex NanophaseMaterials Systems, Theory / Modeling / Simulation

Developing the CNMS: How Will We Do It?

Schedule for CNMS Building and Equipment

Building a Highly Collaborative Research Center Preconceptual university community involvement

Further Engaging the Scientific Community: CNMS Planning Workshop

Purpose, Participants, Input Sought, Desired Outcomes

How Will CNMS Accelerate the Process of Discovery in Nanoscale Science and Technology?

Outline

3BESAC Feb 27, 2001

A Challenging Characteristic of Nanoscale Science

Triblock coploymer morphologies

THE MOST INTERESTING SCIENCE IS AT THE INTERFACES

Traditional academic disciplines Physics / chemistry / biology / computational science / engineering

“Soft” and “Hard” Materials Sciences Different tools Different expertise Both needed for new Nanotechnology

Nanometer Length Scale: Midway between Atomic-scale (masters of understanding) Sub-micron scale (masters of miniaturization)

Current Scientific Infrastructure Is Not Well

Suited for Working at the Nanoscale

4BESAC Feb 27, 2001

A highly collaborative, multidisciplinary research center

Co-located with the Spallation Neutron Source (SNS)and the Joint Institute for Neutron Sciences (JINS)

on ORNL’s “new campus”

Center for Nanophase Materials Sciences

CNMS

JINS

SNS

5BESAC Feb 27, 2001

CNMS Integrates Nanoscale Science with Three Synergistic Research Needs

Neutron Science [ SNS + Upgraded HFIR ] Opportunity to assume world leadership using unique capabilities of

neutron scattering to understand nanoscale materials and processes Challenging nanoscience focus helps grow the U.S.-based neutron

science community to levels found elsewhere in the world

Synthesis Science [ Regional Nanofabrication Research Lab ] Science-driven synthesis: Key role of synthesis as enabler of new

generations of advanced materials; evolution of synthesis via TMS More efficient methods: Search & Discovery; new synthesis pathways

Theory / Modeling / Simulation (TMS) [Nanomaterials Theory Institute] Stimulate U.S. leadership in using TMS to design new nanomaterials Investigate new pathways for materials synthesis

CNMS will create and exploit the synergies among these toproduce a nonlinear advance in nanoscale science,

and a nonlinear return on investment

6BESAC Feb 27, 2001

Organization of Research in the CNMS

Three “Scientific Thrusts” Soft Materials -- Michelle Buchanan Complex Nanophase Materials Systems -- Ward Plummer Nanomaterials Theory Institute (Theory / Modeling / Simulation) -- Peter Cummings

9-12 multidisciplinary “Research Focus Areas” Anchored by permanent staff + long-term visitors (“core” research staff) Dominated numerically by graduate students, postdocs, short-term visitors

Research Focus AreaAnchored by core research staffand long-term Visiting Scientists

Research Focus AreaNumber of focus areas recommended

by the Advisory Committee

Soft MaterialsMichelle V. Buchanan




Complex NanophaseMaterials SystemsE. Ward Plummer




Theory, Modeling,and Simulation

(Nanomaterials Theory Institute)Peter T. Cummings

NanofabricationResearch Laboratory

TBD

7BESAC Feb 27, 2001

Governance of the Center for Nanophase Materials Sciences

Yellow: CNMS Leadership TeamBlue: External Advisory Groups and Committees

Key to Chart colors

Input from the broad NanoscaleScience, Engineering, and

Technology Community

Advisory CommitteeCenter for Nanophase Materials SciencesRecommends Research Focus Areas and priorities

SNS HFIR User GroupClose ties will be maintained

Reviews will be coordinated toassure access to neutrons

Proposal Selection CommitteesOne per Scientific Thrust Area

Chaired by appropriate members of the Advisory CommitteeReviews and approves Visiting Scientist applications

Research Focus AreaAnchored by core research staff

and long-term Visiting Scientists



Soft MaterialsMichelle V. Buchanan





Complex NanophaseMaterials Systems

E. Ward Plummer





Theory, Modeling,and Simulation

(Nanomaterials Theory Institute)Peter T. Cummings

NanofabricationResearch Laboratory

TBD

Visitor and GuestSupport

Experimental Equipment Support

Administration, Visitorand Guest Support

TBD

DirectorCenter for Nanophase Materials Sciences

Douglas H. Lowndes

ORNL Associate Laboratory DirectorFor Physical and Computational Sciences

James B. Roberto

8BESAC Feb 27, 2001

Advisory Committee Experts in 3 Scientific Thrusts (STs) and Nanofabrication Research

Additional expertise in neutron scattering and other areas determined by the Chair (e.g. synthesis)

Chair to be named in FY2002

Responsibilities[1] Recommend Research Focus Areas and priorities

Input: Director, ST Leaders, research community (Workshops, reports)

[2] Review Committee for ongoing research / educational activities

[3] Can recommend discontinuing a Research Focus Area (or Scientific Thrust) for cause (lack of progress; lower priority than emerging science)

Nine Advisory Committee Members 6 external, 3 internal Initially: Appointed by ORNL Assoc. Lab Director (ALD), in consultation

with CNMS Director, ST Leaders & Advisory Committee Chair Steady state:

Nominated by collaborating community and Advisory CommitteeApproved by ALD in consultation with CNMS Director + ST Leaders

The Advisory Committee has teeth in order toprovide the Center with flexibility to evolve

9BESAC Feb 27, 2001

Access by Visiting Scientists[ Similar to CRC Visiting Scientist Selection Process ]

Proposal Selection Committees One for each Scientific Thrust (three initially) Review and prioritize proposals for short-term access Each Chaired by a member of the Advisory Committee Members include Scientific Thrust Leader & CNMS Director (ex officio) Chair selects other internal and external members from the

nanoscience community

Input to the Selection Committees: Peer Review (e-mail or mail)

Single Application Process Internally coordinated with SNS – HFIR User Group (SHUG) Internally coordinated with other ORNL CRCs or User Facilities

TIMELY ACCESS WITH ONLY ONE APPLICATION

10BESAC Feb 27, 2001

Flexible and multidisciplinary 18 FTE (≥ 27 actual) permanent ORNL-derived research staff 9-12 Research Focus Areas that evolve and can be changed

Highly collaborative (universities mainly; industry, other NLs) “Core” res. staff includes 18 FTE (≥ 27 actual) long-term visitors Up to 36 postdocs from universities, national labs, industry Hundreds of graduate students and short-term visitors per year

1/2 to 3/4 of FTEs from other institutions

Maximize resources, promote multidisciplinary interactions, enableresearch of scope and depth beyond current national capabilities

CNMS Mode of Operation

Responsive to scientific community Advisory Committee guides choice of scientific directions Major university presence in both staffing and governance

Highly leveraged and coordinated: Infrastructure investments (personnel and equipment) reflect regional and national needs


Neutron Scattering: A Unique ToolTo Provide Complementary Information About

Nanoscale Self-Organization

Sub-surface probe of nanoscale organization in 3D (bulk) materials Small cross-section: Highly penetrating, nondestructive probe

Complex sample environments and delicate (biological) materials

Neutron wavelengths enable probing structure on distance scales spanning entire nanoscale regime: Atoms to macromolecules Neutron scattering is inherently a nanoscale measurement

Neutron energies ( ~ meV ) comparable to elementary excitations Dynamical information on transitions between wide variety of states

Large cross-section difference for H and D enables H / D labeling studies of complex biological molecules / systems Time-dependent studies: Synthesis / structure / function


Incomparable probe of magnetic structure of matter Both static and dynamic (fluctuations)

Scattering cross-sections proportional to static and dynamic correlation functions Directly linked to mathematical description of complex, interacting

systems Indispensable probe of coupled nanoscale collective behaviors

NEUTRONS PROVIDE UNIQUE AND COMPLEMENTARYCAPABILITIES FOR NANOSCALE SCIENCE

Neutron Scattering: A Unique ToolTo Provide Complementary Information

About Nanoscale Self-Organization


Significant Problems in Nanoscale ScienceThat Can Be Solved by the Center

Using New Neutron Capabilities

Direct measurements of the correlation lengths (both static and dynamic) associated with spontaneous electronic phase separation and competing ground states, in highly correlated electronic systems.

Identify molecular-level processes occuring at liquid-solid interfaces, in order to understand how processes differ for macro- and nano-materials. (Depth-resolved measurements, dependence on nanoparticle size / electronic structure.) Which nanomaterials can survive, and why?

Identify the difference between activated and inactivated states of catalysts (how the catalyst is poisoned) using monolayer-sensitivity inelastic neutron scattering.

Direct, in situ measurement of nanoscale phase separation kinetics(polymer blends, metallic alloys, …).

Identify the components and interactions of multiprotein complexes, to enable harnessing these “Molecular Machines” for functional nanostructures and nanotechnology.


New Nanoscale Science Enabled By NeutronsSimultaneous, Time-Resolved Measurements of Atomic-and Nano-Scale Structure During Synthesis & Processing

Nanocrystalline Phases: Simultaneous, direct monitoring of domain structure (low-Q) and of lattice structure (high-Q)

Life Science: Direct monitoring of protein-membrane interaction, with protein structural evolution at low-Q & membrane structure at high-Q

Nanotubes / bundles: Simultaneous structure and morphology Unique sensitivity to light elements (carbon, boron)

Nanomaterials evolution: General observation of kinetics

Extended Q-Range SmallAngle Neutron Scattering

(SANS) Multiple length scales – covers

four decades in Q 0.001 - 10 Å-1 ( 0.01 - 100 nm)

High intensity, high resolution


Neutron Reflectometry Today Largely limited to specular reflectivity

Layer-averaged chemical and magnetic depth profile over 0.5 nm – 1 µm

No in-plane structural resolution

Example: D2O on silicon substrate Specular reflectivity in time-of-flight

mode using an area detector Sample: Vertical surface in figure

Off-specular reflectivity required to obtain information about in-plane chemical or magnetic structure

New Nanoscale Science Enabled By NeutronsUnprecedented Studies of Nanoscale Magnetism in Artificially Structured Films and Reduced Dimensionality

EXPERIMENTAL GEOMETRY

Angle is exaggerated: Incident beam hits at 0–5 deg, near grazing incidence

Reflected (refracted) beam hits detector above (below) the sample horizon

2 is the total scattering angle

Illustration courtesy of Frank Klose,SNS Instrument Systems

“The scientific case for pursuing studies ofmagnetism in artificially-structured materialsat the SNS is so compelling that an instru-ment dedicated to these studies is unques-tionably essential to SNS’ success.”

Instrument Advisory Team, 4/28/2000


Nanoscale Science Enabled by the Magnetism Reflectometer at SNS

Off-specular reflectivity permits depth-dependent studies of chemical and magnetic in-plane structures

Lateral ordering in magnetic nanostructures Domains, dots, nanoparticles

Magnetic coupling across interfaces Magnetic / non-magnetic proximity effect Spin structures near interfaces

Novel nanoscale magnetic materials Patterned arrays: Dots, lines

Coupling of magnetism with other collective phenomena in completely artificial multi-layered structures with ~ nm thicknesses

Integrated nanostructures: Self-assembled polymer layers with magnetic materials

Illustration courtesy of Frank Klose,SNS Instrument Systems

New Nanoscale Science Enabled By NeutronsUnprecedented Studies of Nanoscale Magnetism in Artificially Structured Films and Reduced Dimensionality


The Crucial Importance of Synthesis

The Synthesis Focus at CNMS is Highly Synergistic with theCapabilities of Neutrons to Explore Nanoscale Phenomena

Neutrons are inherently nanoscale probes of matter

Unique opportunity to construct special environments for in-beam, time-resolved studies of nanoscale phenomena, and of nanomaterials synthesis and processing

Opportunity for simultaneous measurements at multiple length scales: directly probe the hierarchical organization of materials

The Nature of Nanoscale Research“It’s about making stuff, putting matter into new situationsso you may discover something new. ..… Rules dreamt upwithout the benefit of physical insight are nearly alwayswrong. Correct rules must be discovered, not invented.”

Robert Laughlin, Nobel Laureate, April, 2001


Soft Materials: Organic, Hybrid, andInterfacial Nanophases

Challenges to Synthesis and Understanding Control of self-assembly and nanoscale structure Understanding how morphology, symmetry,

structure, and phase behavior relate to function New approaches for rational design and fabrication

of soft and hybrid materials

Neutron scattering opportunities SANS for nm-scale shape, location, and evolution Reflectometry for molecular-scale structure near

surfaces and materials interfaces H/D contrast for component-by-component imaging

on all nanometer length scales> Dilute and concentrated systems> “Fillers” to control block copolymer properties> Proteins within complexes (“Machines of Life”)> Selective migration of components to surfaces> Interdiffusion in solutions> Atomic-level details for MD simulations

Micellar network obtained from a dissolved triblock copolymer


• Highly correlated, complex materials

• Lattice, spin, and charge degrees of freedom tightly coupled

• Competing ground states

Cheong, et al.

Clearly, highly correlated electron systems present us with profound new problemsthat almost certainly will represent deep and formidable challenges well into thisnew century……neutron scattering is an absolutely indispensable tool for studying the exoticmagnetic and charge ordering exhibited by these materials…

--R. J. Birgeneau and M. A. Kastner, Science, 4/2000

New Nanoscale Science Enabled By Neutrons

Electronic Phase Separation in Complex Transition Metal Oxides


Complex Nanophase Materials Systems

Challenges to Synthesis and Understanding Choosing the right path in a bewilder-

ing array of complex oxide materials> More efficient experimental search methods Nonequilibrium combinatorial synthesis> More intelligent searching Simulation-driven synthesis

Crystals for neutron scattering> High-quality bulk single crystals> Unique thick-film “superlattice crystals”

High-speed pulsed-laser deposition Induce new couplings of collective phenomena

Characterization: Expanded energy, length, and time scales

Neutron scattering opportunities Elastic and inelastic scattering Reflectometry: Depth-profiling and

in-plane order High-resolution powder diffraction

KNbO3

KTaO3

SRS

KTaO3

Epitaxial heterostructure with atomicallyflat interfaces grown by pulsed laserdeposition at ORNL. The 3-unit-cell KNbO3 layers are ferroelectrically ordered only because of coupling through the KTaO3 spacer layers. The entire structure is grown upon a metastable conducting SrRu 0.5Sn 0.5O3 buffer layer oxide that cannot be formed in the bulk.


The Nanofabrication Research Laboratory

Will be operated as a regional research facility within the CNMS, in collaboration with the university community

Will integrate “soft”- and “hard”-materials approaches in the same structures, by conducting research on directed self-assembly for nanofabrication

Will provide access to clean rooms, electron-beam lithography, high-resolution electron microscopy, various scanning probes, and specialized materials-handling facilities

By exploiting the extensive synthesis capabilities of the CNMS, the NRL can develop unique nanofabrication capabilities

The NRL will satisfy the strongly felt need of southeastern universities for a very well-equipped regional nanofabri-

cation facility to enable nanoscale science investigations


Developing the CNMS:

How Will We Do It?


Timeline for CNMS Building Activities


Infrastructure investments (organization, equipment, personnel) Reflect directly expressed national and regional university needs Complement or extend existing ORNL and university capabilities Ensure full use of other ORNL facilities for nanoscale materials research

Initial input from 19 universities regarding CNMS mode of operation, research needs, and complementary nanoscience activities

Clemson, Duke, Florida St., Georgia Tech, Harvard, Kentucky, MIT,Minnesota, NC State, Northwestern, Penn, Princeton, U. Ala.-Birmingham, U. Mass., U. NC, U. Tenn., U. Virginia, Vanderbilt, Virginia Tech

“Straw man” equipment list prepared with input from 15 universities Materials synthesis & nanofabrication; chemical & physical characterization Special sample environments for neutron experiments Computational infrastructure

This Plan Is Highly Leveraged andDriven By Input from University Researchers

NOW IN DESIGN PHASE

GOAL: Unique nanoscience research and education experience for new generation of graduate students and postdoctoral scholars


Further Engaging the Scientific Community: A CNMS Planning Workshop


PURPOSE

Engage the national and regional scientific community in planning the Center and its research

INPUT SOUGHT AND DESIRED OUTCOMES

Identify candidate research areas and equipment needs; user operations and infrastructure needs; identify champions for research focus areas; integration with other ORNL facilities / capabilities

CNMS Planning WorkshopOctober 24-26, Garden Plaza Hotel, Oak Ridge

Opening Welcome: Pat Dehmer, Bill Madia, Doug Lowndes

Plenary session: Perspectives on Nanophase Materials Research University perspectives

Tom Russell, Director, MS&E Center, U. Massachusetts–Amherst

Z. L. Wang, Director, Ctr. for Nanoscience / Nanotechnology, Georgia Tech Industry perspective

Thomas Theis, Director of Physical Sciences, IBM Watson Research Ctr.


BREAKOUT SESSIONSand Discussion Leaders

Nanofabrication Research Laboratory

Michael Simpson (ORNL), Leonard Feldman (Vanderbilt) + TBD

Nanomaterials Theory Institute

Peter Cummings (ORNL/UT), John Cooke (ORNL) + TBD

Soft Materials: Organic, Hybird, and Interfacial

Michelle Buchanan (ORNL), Tom Russell (U. of Mass.),

Jimmy Mays (U. of Alabama-Birmingham)

Complex Nanophase Materials Systems

Ward Plummer (ORNL/UT), Z.L. Wang (Georgia Tech) + TBD

Operational Aspects

Linda Horton (ORNL), Al Ekkebus (SNS User Prog Mgr) + TBD

Recommendations from breakout sessions expected especiallyto influence selection of collaborative research focus areas

CNMS Planning Workshop (cont’d)


Publicizing the CNMS Planning Workshop: October 24-26, 2001 Announcement of Collaborative Research Opportunities in Nanoscale

Science scheduled for Commerce Business Daily

Plenary speakers invited

Flyer and Web Site prepared:http://www.ms.ornl.gov/nanoworkshop/nanointro.htm

Advertising on Materials Research Society + other materials research web sites

Direct, individual e-mailing scheduled to potential users and collaborators, using mailing lists that include National divisions and sections of both APS and ACS SNS - HFIR User Group (SHUG) + other neutron-scattering lists including

Neutron Scattering Society of America (NSSA), ANL and NIST Participants in Georgia Tech Conference on Nanoscience and

Nanotechnology + other nanoscience conferences as available

Plenary talk by Doug Lowndes at Second Georgia Tech Conference on Nanoscience and Nanotechnology (Sept. 19-21, 2001)


How Will the CNMS AccelerateDiscovery in Nanoscale Science?

By assembling the resources and creating the synergies needed toproduce timely answers to the largest questions in nanoscale science

Special environments

In situ measurements

Time-resolved measurements

Extensive synthesis capabilities

Simulation-driven design

NeutronScience

TheoryModeling

Simulation

More efficient search & discovery

Nonequilibrium combinatorial synthesis

Science-driven synthesis

More intelligent searching

Integrate the uniquely strong capabilities of ORNL and universities

Create a nonlinear advance in knowledge of nanoscale materials and phenomena, and Learn the Rules for Nanoscale Self-Organization

Synthesis

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